[3-chloro-1-methyl-5-[(3R)-3-methylmorpholin-4-yl]pyrazolo[4,5-b]pyridin-7-yl] trifluoromethanesulfonate

C13H14ClF3N4O4S — CID 175134042

IUPAC[3-chloro-1-methyl-5-[(3R)-3-methylmorpholin-4-yl]pyrazolo[4,5-b]pyridin-7-yl] trifluoromethanesulfonate
SMILESC[C@@H]1COCCN1c1cc(OS(=O)(=O)C(F)(F)F)c2c(n1)c(Cl)nn2C
InChIInChI=1S/C13H14ClF3N4O4S/c1-7-6-24-4-3-21(7)9-5-8(25-26(22,23)13(15,16)17)11-10(18-9)12(14)19-20(11)2/h5,7H,3-4,6H2,1-2H3/t7-/m1/s1
InChIKeyMLUJLODXOKJRCF-SSDOTTSWSA-N
MW414.79 g/mol
LogP2.08
Rot. Bonds3

About [3-chloro-1-methyl-5-[(3R)-3-methylmorpholin-4-yl]pyrazolo[4,5-b]pyridin-7-yl] trifluoromethanesulfonate

[3-chloro-1-methyl-5-[(3R)-3-methylmorpholin-4-yl]pyrazolo[4,5-b]pyridin-7-yl] trifluoromethanesulfonate (PubChem CID 175134042) has the molecular formula C13H14ClF3N4O4S and a molecular weight of 414.79 g/mol. Its IUPAC name is [3-chloro-1-methyl-5-[(3R)-3-methylmorpholin-4-yl]pyrazolo[4,5-b]pyridin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-chloro-1-methyl-5-[(3R)-3-methylmorpholin-4-yl]pyrazolo[4,5-b]pyridin-7-yl] trifluoromethanesulfonate
PubChem CID175134042
Molecular FormulaC13H14ClF3N4O4S
Molecular Weight414.79 g/mol
Exact Mass414.04
IUPAC Name[3-chloro-1-methyl-5-[(3R)-3-methylmorpholin-4-yl]pyrazolo[4,5-b]pyridin-7-yl] trifluoromethanesulfonate
SMILESC[C@@H]1COCCN1c1cc(OS(=O)(=O)C(F)(F)F)c2c(n1)c(Cl)nn2C
InChIInChI=1S/C13H14ClF3N4O4S/c1-7-6-24-4-3-21(7)9-5-8(25-26(22,23)13(15,16)17)11-10(18-9)12(14)19-20(11)2/h5,7H,3-4,6H2,1-2H3/t7-/m1/s1
InChIKeyMLUJLODXOKJRCF-SSDOTTSWSA-N
XLogP2.08
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.79
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylmorpholin-4-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid
CID 88880285
6-chloro-2-(3-methylmorpholin-4-yl)pyridine-3-carboxylic acid
CID 55185257
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
(3R)-4-[6-chloro-5-methyl-4-(methylsulfonylmethyl)-2-pyridinyl]-3-methylmorpholine
CID 166928268
4-[6-chloro-5-methyl-4-(methylsulfonylmethyl)-2-pyridinyl]-3-methylmorpholine
CID 175431914
(3R)-4-[6-chloro-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-3-methylmorpholine
CID 166927953
N-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 138966363
2-[4-chloro-6-(3-methylmorpholin-4-yl)-2-pyridinyl]propan-2-ol
CID 166983217
N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide
CID 123461629
4-(4-chloro-6-methyl-2-pyridinyl)-3-methylmorpholine
CID 166928502
4-(2-chloro-6-methylpyrimidin-4-yl)-3-methylmorpholine
CID 62483626
2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
CID 166756249

Frequently Asked Questions

What is the IUPAC name of [3-chloro-1-methyl-5-[(3R)-3-methylmorpholin-4-yl]pyrazolo[4,5-b]pyridin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [3-chloro-1-methyl-5-[(3R)-3-methylmorpholin-4-yl]pyrazolo[4,5-b]pyridin-7-yl] trifluoromethanesulfonate (CID 175134042) is [3-chloro-1-methyl-5-[(3R)-3-methylmorpholin-4-yl]pyrazolo[4,5-b]pyridin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-chloro-1-methyl-5-[(3R)-3-methylmorpholin-4-yl]pyrazolo[4,5-b]pyridin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-chloro-1-methyl-5-[(3R)-3-methylmorpholin-4-yl]pyrazolo[4,5-b]pyridin-7-yl] trifluoromethanesulfonate is C[C@@H]1COCCN1c1cc(OS(=O)(=O)C(F)(F)F)c2c(n1)c(Cl)nn2C.
What is the InChIKey of [3-chloro-1-methyl-5-[(3R)-3-methylmorpholin-4-yl]pyrazolo[4,5-b]pyridin-7-yl] trifluoromethanesulfonate?
The InChIKey is MLUJLODXOKJRCF-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H14ClF3N4O4S/c1-7-6-24-4-3-21(7)9-5-8(25-26(22,23)13(15,16)17)11-10(18-9)12(14)19-20(11)2/h5,7H,3-4,6H2,1-2H3/t7-/m1/s1.
What are the key properties of [3-chloro-1-methyl-5-[(3R)-3-methylmorpholin-4-yl]pyrazolo[4,5-b]pyridin-7-yl] trifluoromethanesulfonate?
[3-chloro-1-methyl-5-[(3R)-3-methylmorpholin-4-yl]pyrazolo[4,5-b]pyridin-7-yl] trifluoromethanesulfonate has a molecular weight of 414.79 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-1-methyl-5-[(3R)-3-methylmorpholin-4-yl]pyrazolo[4,5-b]pyridin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 175134042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).